Calculation of non-adiabatic coupling vectors in a local-orbital basis set

Journal of Chemical Physics

Volumn 138, Issue 15, 2013, Pages

  Abad, Enrique ^a   Lewis, James P ^b   Zobač, Vladmír ^c   Hapala, Prokop ^c   Jelínek, Pavel ^c   Ortega, José ^a  

^a Universidad Autónoma de Madrid   (Spain)

^b WEST VIRGINIA UNIVERSITY   (United States)

^c INSTITUTE OF PHYSICS   (Czech Republic)

Author keywords

[No Author keywords available]

Indexed keywords

BORN-OPPENHEIMER APPROXIMATION; COMPUTATIONALLY EFFICIENT; LOCAL ORBITALS; MOLECULAR DYNAMICS SIMULATIONS; NON-ADIABATIC COUPLING; PRACTICAL CALCULATION; TIME EVOLUTIONS; TRANSITION-STATE;

APPROXIMATION THEORY; QUANTUM ELECTRONICS; VECTORS;

ORBITAL CALCULATIONS;

EID: 84887385855     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4801511     Document Type: Article

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